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Results for “calculating molecular abundances”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

The sensitivity of gas-phase models of dense interstellar clouds to changes in dissociative recombination branching ratios

The approach of Bates to the determination of neutral product branching ratios in ion-electron dissociative recombination reactions has been utilized in conjunction with quantum chemical techniques to redetermine branching ratios for a wide variety of important reactions of this class in dense interstellar clouds. The branching ratios have then been used in a pseudo time-dependent model calculation of the gas phase chemistry of a dark cloud resembling TMC-1 and the results compared with an analogous model containing previously used branching ratios. In general, the changes in branching ratios lead to stronger effects on calculated molecular abundances at steady state than at earlier times and often lead to reductions in the calculated abundances of complex molecules. However, at the so-called 'early time' when complex molecule synthesis is most efficient, the abundances of complex molecules are hardly affected by the newly used branching ratios.

Millar, T. J.↗
NASA NTRS1976

Abundances of simple oxygen-bearing molecules and ions in interstellar clouds

The abundances of simple oxygen-bearing interstellar molecules in warm (T at least 40 K), diffuse, and moderately thick clouds are calculated on the basis of binary gas-phase reactions. The most important reactions are ion-molecule, charge-exchange, and dissociative-recombination reactions, as suggested mainly by earlier workers. The progenitor of these molecules in diffuse clouds is the cosmic-ray-produced H(+) ion, working through the charge-exchange reaction with O. The ionization of H(+) and He(+) is also discussed. Dissociative charge exchange of He(+) with H2 is an important source of H(+) in regions of large fractional abundance of H2, as well as an important destruction mechanism for He(+) even for small f (at least 0.1). The calculated molecular abundances are consistent with some of the available observational information.

Glassgold, A. E.↗
NASA NTRS1978

The formation of molecules in interstellar clouds from singly and multiply ionized atoms

The suggestion is considered that multiply ionized atoms produced by K- and L-shell X-ray ionization and cosmic-ray ionization can undergo ion-molecule reactions and also initiate molecule production. The role of X-rays in molecule production in general is discussed, and the contribution to molecule production of the C(+) radiative association with hydrogen is examined. Such gas-phase reactions of singly and multiply ionized atoms are used to calculate molecular abundances of carbon-, nitrogen-, and oxygen-bearing species. The column densities of the molecules are evaluated on the basis of a modified version of previously developed isobaric cloud models. It is found that reactions of multiply ionized carbon with H2 can contribute a significant fraction of the observed CH in diffuse interstellar clouds in the presence of diffuse X-ray structures or discrete X-ray sources and that substantial amounts of CH(+) can be produced under certain conditions.

Langer, W. D.↗
NASA NTRS1969

On the composition of circumstellar grains.

Circumstellar grain compositions of stars with various O to C abundance ratios, calculating molecular equilibrium of condensates and gaseous compounds in stellar atmospheres

Gilman, R. C.↗
NASA NTRS2012

Optimization of KINETICS Chemical Computation Code

NASA JPL has been creating a code in FORTRAN called KINETICS to model the chemistry of planetary atmospheres. Recently there has been an effort to introduce Message Passing Interface (MPI) into the code so as to cut down the run time of the program. There has been some implementation of MPI into KINETICS; however, the code could still be more efficient than it currently is. One way to increase efficiency is to send only certain variables to all the processes when an MPI subroutine is called and to gather only certain variables when the subroutine is finished. Therefore, all the variables that are used in three of the main subroutines needed to be investigated. Because of the sheer amount of code that there is to comb through this task was given as a ten-week project. I have been able to create flowcharts outlining the subroutines, common blocks, and functions used within the three main subroutines. From these flowcharts I created tables outlining the variables used in each block and important information about each. All this information will be used to determine how to run MPI in KINETICS in the most efficient way possible.

planetary atmospheres↗
NASA NTRS1985

Laboratory measurement of the P(2,1) submillimeter transition frequency of H3O(+)

The molecular ion H3O(+) is predicted to be an important component of the gas phase of interstellar clouds where it is calculated to be one of the most abundant molecular ions. Its detection would provide an indirect method of determining the abundance of the crucial species H2O. This fundamental molecule has no convenient low-lying transitions in the microwave or millimeter regions of the spectrum which can be excited under the normal low temperature conditions present in the interstellar medium. It is believed that the P(2,1) transition of H3O(+) in absorption at a frequency of 307 192.41 (5) MHz has been detected. The H3O(+) ion was produced in a magnetically enhanced negative glow discharge source.

Plummer, G. M.↗
NASA NTRS1993

Warm neutral halos around molecular clouds. V - OH (1665 and 1667 MHz) observations

Ten strip maps of 1665- and 1667-MHz OH emission, traversing the outer boundaries of five molecular clouds, were made. The OH emission is found to be significantly extended relative to CO, from which it inferred that OH is to be found in abundance in the shell of partly atomic, partly molecular gas surrounding the dense molecular clouds. The fractional OH abundance is calculated using existing H I and CO observations, and detailed source models which include a complete chemistry network and a radiative transfer code. It is concluded that the extended OH is formed, not by the exothermic reaction of O with H3(+), but by the endothermic reaction, H(+) + O yields H + O(+).

Wannier, Peter G.↗
DOE OSTI2024

Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning

Abstract The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable to leverage the plethora of data available as they require that each dataset be generated using the same QM method. Taking machine learning interatomic potentials (MLIPs) as an example, we show that meta-learning techniques, a recent advancement from the machine learning community, can be used to fit multiple levels of QM theory in the same training process. Meta-learning changes the training procedure to learn a representation that can be easily re-trained to new tasks with small amounts of data. We then demonstrate that meta-learning enables simultaneously training to multiple large organic molecule datasets. As a proof of concept, we examine the performance of a MLIP refit to a small drug-like molecule and show that pre-training potentials to multiple levels of theory with meta-learning improves performance. This difference in performance can be seen both in the reduced error and in the improved smoothness of the potential energy surface produced. We therefore show that meta-learning can utilize existing datasets with inconsistent QM levels of theory to produce models that are better at specializing to new datasets. This opens new routes for creating pre-trained, foundation models for interatomic potentials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

The kinetic chemistry of dense interstellar clouds

A model of the time-dependent chemistry of dense interstellar clouds is formulated to study the dominant chemical processes in carbon and oxygen isotope fractionation, the formation of nitrogen-containing molecules, and the evolution of product molecules as a function of cloud density and temperature. The abundances of the dominant isotopes of the carbon- and oxygen-bearing molecules are calculated. The chemical abundances are found to be quite sensitive to electron concentration since the electron concentration determines the ratio of H3(+) to He(+), and the electron density is strongly influenced by the metals abundance. For typical metal abundances and for H2 cloud density not less than 10,000 molecules/cu cm, nearly all carbon exists as CO at late cloud ages. At high cloud density, many aspects of the chemistry are strongly time dependent. Finally, model calculations agree well with abundances deduced from observations of molecular line emission in cold dense clouds.

Graedel, T. E.↗
NASA NTRS1986

Numerical studies of collapsing interstellar clouds

Numerical simulation of the structure and evolution of interstellar clouds was initiated. Steps were taken toward an integrated treatment of the dynamical, thermal, and chemical processes entering model calculations. A detailed study was made of radiative transfer in molecular lines to allow model predictions to be tested against empirical data. The calculations have successfully reproduced and explained several observed cloud properties, including abundances of complex molecular species and the apparent depletion of CO in dense cores.

Bodenheimer, P. H.↗
NASA NTRS1973

Molecule formation. I - In normal H I clouds. II - In interstellar shock waves.

The formation of simple molecules and their role in the chemistry and physics of the interstellar medium is considered. The requirements for recombination reactions to occur on interstellar grains with the subsequent buildup of a molecular mantle are discussed. Together with a discussion of depletion and heating of the evolving gas, this forms the basis for a treatment of the precollision history of dust and gas. All the chemical reactions included in the calculations are given, as well as the results of calculations for two values of the intercloud pressure and for a range of cloud masses. Shock waves in clouds whose precollision history has been calculated are treated, followed by discussion of the shock structure and the dynamics of the grains. The process of sputtering is treated, and expressions are given for the cooling rates, including cooling due to the molecules formed behind the shock front. All the chemical reactions included in the calculations are given, as well as the results of calculations for a range of shock velocities and initial molecular hydrogen abundances.

Aannestad, P. A.↗
DOE OSTI2026

Cyclodextrin-Derived Porous Liquids Enabled by In Situ Solvation Shell Formation

Porous liquids (PLs) represent a unique platform for molecular separations by combining permanent porosity with liquid-phase mobility. However, it remains a formidable challenge to construct and stabilize PLs with sub-5 Å pores using readily available porous host and liquid media. Here, we report the construction of cyclodextrin (CD)-derived PLs enabled by in situ solvation shell formation. The acid–base neutralization reaction between CD and an organic base was leveraged to generate a thin ionic solvation shell around the CD host, effectively liquefying CD and preventing its segregation in the liquid base medium while preserving accessible molecular-scale cavities. Spectroscopic analysis, neutron scattering, density functional theory calculations, and molecular dynamics simulations collectively confirm the structural evolution and existence of abundant internal porosity in PLs. The unique architectures of CD-derived PLs enable highly selective encapsulation of fluorinated alkanes and significantly enhanced uptake of inert gases. This facile and generalizable strategy enables construction of high-quality PLs with engineered ultramicroporosity to facilitate molecular separations.

Cavities↗
NASA NTRS1987

Abundances in red giant stars - Carbon and oxygen isotopes in carbon-rich molecular envelopes

Millimeter-wave observations have been made of isotopically substituted CO toward the envelopes of 11 carbon-rich stars. In every case, C-13O was detected and model calculations were used to estimate the C-12/C-13 abundance ratio. C-17O was detected toward three, and possibly four, envelopes, with sensitive upper limits for two others. The CO-18 variant was detected in two envelopes. New results include determinations of oxygen isotopic ratios in the two carbon-rich protoplanetary nebulae CRL 26688 and CRL 618. As with other classes of red giant stars, the carbon-rich giants seem to be significantly, though variably, enriched in O-17. These results, in combination with observations in interstellar molecular clouds, indicate that current knowledge of stellar production of the CNO nuclides is far from satisfactory.

Wannier, P. G.↗
NASA NTRS1995

Influence of the vapor flux on temperature, density, and abundance distributions in a multicomponent, porous, icy body

We calculated the vapor flux of the icy components in the surface layer of a porous, short-period, Jupiter-class comet, in order to investigate the relationship of the observed relative molecular abundances in the coma with those in the nucleus. The model assumes a body containing one major ice component (H20) and up to three minor components of higher volatility (e.g., CO, CO2, CH3OH). The body's porous structure is modeled as a bundle of tubes with a given tortuosity and initially a constant pore diameter. The mass and energy equations for the different volatiles are solved simultaneously under appropiate boundary conditions. Heat is conducted by the matrix and carried by the vapors. The one-dimensional model includes radially inward and outward flowing vapor within the body, complete depletion of less volatile ices in outer layers, and recondensation of vapor in deeper, coller layers. As a result, we obtain the temperature and abundance distribution in the nucleus and the gas flux into the interior and into the coma for each of the volatiles at various positions in the orbit. The ratio of the gas flux of minor volatiles to that of H2) in the coma varies by several orders of magnitude throughout the orbit. Thus, the relative abundances of species observed in the coma are in most cases not the same as those in the nucleus. Results also indicate that it will be impossible to determine the relative abundances of ices more volatile than water from samples taken a few meters below the surface during a comet rendezvous mission. We made calculations for a wide range of different parameters, such as porosity, pore radius, and thermal conductivity of the matrix. To introduce the model we present typical results for a dust-free comet.

Benkhoff, J.↗
NASA NTRS1976

The carbon monoxide abundance in interstellar clouds

The steady-state abundance of carbon monoxide in interstellar clouds is calculated as a function of optical depth, density, and temperature. The molecular reactions which lead to CO can be initiated by the following ion-molecule reactions: H(+) + O yields O(+) + H, C(+) + H2 yields CH2(+) + a photon, and H3(+) + C and O. As the ultraviolet radiation field is attenuated, C(+) is transformed primarily into CO and C I. There are characteristic column densities for the transition to CO corresponding to the optical depths for attenuating this field at different wavelengths. For thick, low-temperature clouds the attenuation of the fields which ionize carbon, sulfur, and heavy metals is important for CO production initiated by H3(+). Complete conversion to CO does not necessarily occur, and considerable neutral carbon may be expected even in optically thick clouds. Comparison of integrated column densities of CO with extinction are in reasonable agreement with observations.

Langer, W.↗
NASA NTRS1993

The anomalous molecular abundances of Comet P/Wolf-Harrington

Production rates of OH, CN, C2, C3, NH, and NH2 were derived from different data sets for the Comet P/Wolf-Harrington, and a dust production measure was calculated. This comet is found to be depleted by more than an order of magnitude in its pure carbon species compared with OH and CN. The data obtained suggest that a nonnegligible fraction of comets or their constituent components formed at a different temperature and thus at a different location and/or time than the majority of comets.

Schleicher, David G.↗
NASA NTRS1993

Cosmic evolution of extragalactic C 1, C 2, and CO luminosity

Carbon is the fourth most abundant element in the Galaxy with an abundance of approximately 4 x 10(exp -4) relative to hydrogen. Of all abundant metals it is the easiest to observe in the interstellar medium (ISM). Carbon can be found in four dominant forms: dust grains, C 2, C 1, and CO. The latter is the most abundant molecule (next to H2) in molecular clouds. All three gas-phase forms produce strong sub-mm wavelength emission lines and are the principal tracers of the warm and dense neutral phases of the ISM. We calculate the gas-phase abundances of neutral carbon (C 1), ionized carbon (C 2), and carbon monoxide (CO) as a function of cosmic time or redshift z in an idealized scenario of galactic evolution.

Bally, John↗